Equation-free, coarse-grained multiscale computation: enabling microscopic simulators to perform system-level analysis
From MaRDI portal
Publication:2583396
DOI10.4310/CMS.2003.V1.N4.A5zbMATH Open1086.65066arXivphysics/0209043OpenAlexW2070460788MaRDI QIDQ2583396FDOQ2583396
Authors: I. G. Kevrekidis, Panayotis G. Kevrekidis, Olof Runborg, Constantinos Theodoropoulos, C. William Gear, J. M. Hyman 
Publication date: 16 January 2006
Published in: Communications in Mathematical Sciences (Search for Journal in Brave)
Abstract: We present and discuss a framework for computer-aided multiscale analysis, which enables models at a "fine" (microscopic/stochastic) level of description to perform modeling tasks at a "coarse" (macroscopic, systems) level. These macroscopic modeling tasks, yielding information over long time and large space scales, are accomplished through appropriately initialized calls to the microscopic simulator for only short times and small spatial domains. Our equation-free (EF) approach, when successful, can bypass the derivation of the macroscopic evolution equations when these equations conceptually exist but are not available in closed form. We discuss how the mathematics-assisted development of a computational superstructure may enable alternative descriptions of the problem physics (e.g. Lattice Boltzmann (LB), kinetic Monte Carlo (KMC) or Molecular Dynamics (MD) microscopic simulators, executed over relatively short time and space scales) to perform systems level tasks (integration over relatively large time and space scales,"coarse" bifurcation analysis, optimization, and control) directly. In effect, the procedure constitutes a systems identification based, "closure on demand" computational toolkit, bridging microscopic/stochastic simulation with traditional continuum scientific computation and numerical analysis. We illustrate these ideas through examples from chemical kinetics (LB, KMC), rheology (Brownian Dynamics), homogenization and the computation of "coarsely self-similar" solutions, and discuss various features, limitations and potential extensions of the approach.
Full work available at URL: https://arxiv.org/abs/physics/0209043
Recommendations
- Deciding the Nature of the Coarse Equation through Microscopic Simulations: The Baby-Bathwater Scheme
- A toolbox of equation-free functions in Matlab/Octave for efficient system level simulation
- Deciding the Nature of the Coarse Equation through Microscopic Simulations: The Baby-Bathwater Scheme
- From molecular dynamics to coarse self-similar solutions: a simple example using equation-free computation
- Equation-free computation of coarse-grained center manifolds of microscopic simulators
numerical examplesbifurcationdiffusion equationevolution equationsfinite difference methodmolecular dynamicslattice Boltzmannkinetic Monte Carlocomputer-aided multiscale analysis
Nonlinear ordinary differential equations and systems (34A34) Heat equation (35K05) Mesh generation, refinement, and adaptive methods for ordinary differential equations (65L50) Finite difference methods for initial value and initial-boundary value problems involving PDEs (65M06) Numerical methods for initial value problems involving ordinary differential equations (65L05)
Cited In (only showing first 100 items - show all)
- Prediction accuracy of dynamic mode decomposition
- Gradient extension of classical material models: from nuclear \& condensed matter scales to Earth \& cosmological scales
- Upscaling errors in heterogeneous multiscale methods for the Landau-Lifshitz equation
- Equation-free model reduction in agent-based computations: coarse-grained bifurcation and variable-free rare event analysis
- Ergodic SDEs on submanifolds and related numerical sampling schemes
- Interfacing finite elements with deep neural operators for fast multiscale modeling of mechanics problems
- Data-driven learning of nonautonomous systems
- Multiresolution convolutional autoencoders
- Simulation-based design: overview about related works
- A symbolic transformation language and its application to a multiscale method
- Incorporating physical constraints in a deep probabilistic machine learning framework for coarse-graining dynamical systems
- Tuning the average path length of complex networks and its influence to the emergent dynamics of the majority-rule model
- Macroscopic coherent structures in a stochastic neural network: from interface dynamics to coarse-grained bifurcation analysis
- Discovery of Nonlinear Multiscale Systems: Sampling Strategies and Embeddings
- Equation-free computation of coarse-grained center manifolds of microscopic simulators
- Image inversion and uncertainty quantification for constitutive laws of pattern formation
- A data-driven approach for multiscale elliptic PDEs with random coefficients based on intrinsic dimension reduction
- Data-driven identification of parametric partial differential equations
- Explicit physics-informed neural networks for nonlinear closure: the case of transport in tissues
- Data-driven nonintrusive reduced order modeling for dynamical systems with moving boundaries using Gaussian process regression
- Modeling disease transmission near eradication: an equation free approach
- Projective and telescopic projective integration for non-linear kinetic mixtures
- Data driven governing equations approximation using deep neural networks
- Supervised parallel-in-time algorithm for long-time Lagrangian simulations of stochastic dynamics: application to hydrodynamics
- Hybrid analysis and modeling, eclecticism, and multifidelity computing toward digital twin revolution
- A fuzzy-stochastic multiscale model for fiber composites, a one-dimensional study
- Numerical bifurcation analysis of PDEs from lattice Boltzmann model simulations: a parsimonious machine learning approach
- Equation-free computation: An overview of patch dynamics
- Filters for improvement of multiscale data from atomistic simulations
- Convergence of equation-free methods in the case of finite time scale separation with application to deterministic and stochastic systems
- Coarse-graining and simplification of the dynamics seen in bursting neurons
- A toolbox of equation-free functions in Matlab/Octave for efficient system level simulation
- Convergence and stability of a micro-macro acceleration method: linear slow-fast stochastic differential equations with additive noise
- On convergence of higher order schemes for the projective integration method for stiff ordinary differential equations
- Molecular dynamics simulations in hybrid particle-continuum schemes: pitfalls and caveats
- Manifold learning for accelerating coarse-grained optimization
- Analysis of a micro-macro acceleration method with minimum relative entropy moment matching
- Parareal computation of stochastic differential equations with time-scale separation: a numerical convergence study
- Time varying radial basis functions
- Poincaré maps for multiscale physics discovery and nonlinear Floquet theory
- Data-driven discovery of governing equations for fluid dynamics based on molecular simulation
- On Asymptotic Preserving Schemes for a Class of Stochastic Differential Equations in Averaging and Diffusion Approximation Regimes
- Physics-constrained, data-driven discovery of coarse-grained dynamics
- Bayesian system ID: optimal management of parameter, model, and measurement uncertainty
- Towards Differential Geometric Characterization of Slow Invariant Manifolds in Extended Phase Space: Sectional Curvature and Flow Invariance
- Robust and optimal sparse regression for nonlinear PDE models
- Global phase space structures in a model of passive descent
- Simply improved averaging for coupled oscillators and weakly nonlinear waves
- Data-Driven Discovery of Governing Equations for Coarse-Grained Heterogeneous Network Dynamics
- Acceleration of lattice Boltzmann models through state extrapolation: a reaction-diffusion example
- GANs and Closures: Micro-Macro Consistency in Multiscale Modeling
- Simulation of liquid–vapour phase transitions and multiphase flows by an improved lattice Boltzmann model
- An efficient coarse-grained parallel algorithm for global-local multiscale computations on massively parallel systems
- Spectral Methods for Multiscale Stochastic Differential Equations
- Proper orthogonal decomposition method for multiscale elliptic PDEs with random coefficients
- Computational coarse graining of a randomly forced one-dimensional Burgers equation
- Making noise: emergent stochasticity in collective motion
- Coarse-grained equation of motion for many particle system containing internal degrees of freedom
- Numerical stroboscopic averaging for ODEs and DAEs
- A multi-scale method for complex flows of non-Newtonian fluids
- Efficient methods for the estimation of homogenized coefficients
- Telescopic projective integration for linear kinetic equations with multiple relaxation times
- Equation-free analysis of agent-based models and systematic parameter determination
- EQUATION-FREE, EFFECTIVE COMPUTATION FOR DISCRETE SYSTEMS: A TIME STEPPER BASED APPROACH
- A micro-macro acceleration method for the Monte Carlo simulation of stochastic differential equations
- ATLAS: a geometric approach to learning high-dimensional stochastic systems near manifolds
- Equation-free multiscale computational analysis of individual-based epidemic dynamics on networks
- Continuum mechanics from molecular dynamics via adiabatic time and length scale separation
- An analysis of noise propagation in the multiscale simulation of coarse Fokker-Planck equations
- Newton-Krylov solvers for the equation-free computation of coarse traveling waves
- Homoclinic bifurcations in radiating diffusion flames
- The heterogeneous multiscale methods with application to combustion
- Accuracy of Patch Dynamics with Mesoscale Temporal Coupling for Efficient Massively Parallel Simulations
- A timestepper approach for the systematic bifurcation and stability analysis of polymer extrusion dynamics
- Coarse-grained bifurcation analysis and detection of criticalities of an individual-based epidemiological network model with infection control
- Projective multiscale time-integration for electrostatic particle-in-cell methods
- A new framework for extracting coarse-grained models from time series with multiscale structure
- Variance-reduced simulation of lattice discrete-time Markov chains with applications in reaction networks
- Time-parallel multiscale/multiphysics framework
- Coarse-grained computational stability analysis and acceleration of the collective dynamics of a Monte Carlo simulation of bacterial locomotion
- Simulating individual-based models of bacterial chemotaxis with asymptotic variance reduction
- Synchronized molecular-dynamics simulation for the thermal lubrication of a polymeric liquid between parallel plates
- Multiscale modeling and simulation of traveling waves in biology: a review
- Numerical aspects for approximating governing equations using data
- Coarse-grained analysis of stochastically simulated cell populations with a positive feedback genetic network architecture
- Choose inter-element coupling to preserve self-adjoint dynamics in multiscale modelling and computation
- Computation of saddle-type slow manifolds using iterative methods
- Lifting in equation-free methods for molecular dynamics simulations of dense fluids
- Atomistic-continuum multiscale modelling of magnetisation dynamics at non-zero temperature
- A high-order relaxation method with projective integration for solving nonlinear systems of hyperbolic conservation laws
- The extended distributed microstructure model for gradient-driven transport: a two-scale model for bypassing effective parameters
- Homogenization of transport properties of composites based on stochastic dynamics
- On unifying concepts for trajectory-based slow invariant attracting manifold computation in kinetic multiscale models
- ADM-CLE approach for detecting slow variables in continuous time Markov chains and dynamic data
- A model reduction method for multiscale elliptic PDEs with random coefficients using an optimization approach
- Data-driven control of agent-based models: an equation/variable-free machine learning approach
- Computing singularly perturbed differential equations
- Hidden physics models: machine learning of nonlinear partial differential equations
- Projective and telescopic projective integration for the nonlinear BGK and Boltzmann equations
- Modeling multiscale diffusion processes in random heterogeneous media
This page was built for publication: Equation-free, coarse-grained multiscale computation: enabling microscopic simulators to perform system-level analysis
Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q2583396)
